443947 -OEChem-10091914363D 52 55 0 1 0 0 0 0 0999 V2000 -4.4201 1.8562 0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2041 -0.4452 0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4603 -0.2987 0.3846 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0852 1.0410 -0.0554 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0945 -0.5459 -0.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8744 0.5954 0.1707 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4383 0.9591 0.6905 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5868 -1.3002 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 2.1707 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8465 -0.5420 0.6341 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2740 1.9991 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 0.4126 -0.4787 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4923 -1.9050 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 1.1823 -1.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 -2.1254 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 -0.9981 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 -0.8805 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2603 1.4814 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7061 1.1683 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0701 -1.2737 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4221 -2.3563 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 -0.1952 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 -0.2693 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 -0.5407 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 0.5184 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2806 1.2188 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6507 -1.5742 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 -2.2213 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1279 2.1851 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 3.1478 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0453 -0.8516 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 2.2098 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 2.7675 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1805 0.5476 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1829 -2.7141 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 -1.9668 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3727 1.1026 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 0.4244 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7325 2.1615 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7041 -2.2047 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2512 -3.0883 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9337 -0.6099 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9361 -0.3034 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 1.5642 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 2.4628 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6454 1.6171 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3605 1.9138 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 1.1880 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4149 -2.2888 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6420 -2.9845 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5688 -2.6659 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3513 -2.5575 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 46 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 17 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 M END > 443947 > 0.6 > 1 2 > 11 1 -0.68 12 0.14 15 0.14 16 -0.28 19 0.06 2 -0.57 20 -0.14 22 0.49 46 0.4 49 0.15 7 0.28 > 2.8 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 21 hydrophobe 5 3 4 7 8 10 rings 6 12 16 18 19 20 22 rings 6 3 4 5 6 9 11 rings 6 5 6 12 13 15 16 rings > 22 > 7 > 0 > 0 > 0 > 0 > 1 > 8 > 0006C62B00000001 > 63.2903 > 40.693 > 11578080 2 16735505262213033910 11806522 49 18410858802119315191 11963148 33 18339073899408126390 12107183 9 17762057640338875858 12166972 35 17894631491244692036 12236239 1 18113337501410529208 12403259 226 18336824187527788700 12403259 415 18412537730747881496 12403260 363 18335421274877703604 12403814 3 17894633638902484493 12596602 18 16988569030054901963 12670546 56 17313095354791992496 12839892 36 18341040840126642194 13140716 1 18268145543071985770 13214271 11 18272369742007246245 13224815 77 18412544284392714870 13288520 33 18411419522968710205 13544653 18 18335711567538057761 13583140 156 17132106923397647337 13862211 1 18410855503088774058 14251764 18 18260545641781562442 14787075 74 18336266824777978938 15183329 4 8646775477944162619 15196674 1 18411140220765416408 15536298 74 18271250417658345494 15788980 27 16950282896998617828 15927050 60 17263845179151346141 16945 1 18121500150468956068 17349148 13 18260268551259637548 17492 89 18339079259790600914 1813 80 17386016056503943005 18681886 176 18412543237159289976 19489759 90 16515680039910399807 19591789 44 18339923834737743219 200 152 18343299275722113895 20028762 73 18201718508877405334 21236236 1 18411136935859220457 21267235 1 18411428331472237902 21421861 104 17897726449062912338 21709351 56 18334292058934290692 23402539 116 18409444778130346717 23557571 272 18273221897514592062 23559900 14 18125439709564590622 26918003 58 18410011005402622032 2871803 45 18333448750722093835 3286 77 18340487871697984469 335352 9 18338238133088611532 34797466 226 16845020125243741900 34934 24 18338233739832738233 350125 39 18411419556943534581 351380 180 18408323276734362354 4214541 1 18410294696503245137 4325135 7 18342457058141791951 474229 33 18411981377442181734 5104073 3 18411703153533772651 5283173 99 18041830723901435285 59755656 215 18410295800542345318 6913067 236 17895184532497538567 7495541 125 17846497088272922570 9709674 26 18338245881252174954 > 441.01 11.62 2.39 0.84 3.23 0.06 0.16 3.05 -1.05 -1.21 0.08 -0.27 -0.14 -0.11 > 937.471 > 243.5 > 2 5 10 $$$$